ACCESSION: MSBNK-Chubu_Univ-UT000333
RECORD_TITLE: LipoxinA4; LC-ESI-QIT; MS2; CE:60 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA

CH$NAME: Lipoxin A4
CH$NAME: LXA4
CH$NAME: 5S,6R,15S-trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid
CH$NAME: (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-Trihydroxy-7,9,11,13-icosatetraenoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.22498
CH$SMILES: CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O)O
CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1
CH$LINK: CAS 89663-86-5
CH$LINK: CAYMAN 90410
CH$LINK: INCHIKEY IXAQOQZEOGMIQS-SSQFXEBMSA-N
CH$LINK: LIPIDBANK DFA8153
CH$LINK: NIKKAJI J138.388D
CH$LINK: PUBCHEM CID:5280914

AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: IGNORE rel.val. < 0.5
MS$DATA_PROCESSING: WHOLE Analyst 1.4.2

PK$SPLASH: splash10-014i-3900000000-0ac1d94b4b5063313ec2
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.600 8333.3 111
  58.960 20833.3 277
  80.960 12500.0 167
  81.360 8333.3 111
  83.120 12500.0 167
  93.120 16666.7 222
  99.120 12500.0 167
  109.120 8333.3 111
  115.040 37500.0 500
  117.120 8333.3 111
  119.048 75000.0 999
  133.040 8333.3 111
  142.960 12500.0 167
  145.000 33333.3 444
  145.200 16666.7 222
  156.960 8333.3 111
  161.120 8333.3 111
  175.200 12500.0 167
  217.093 20833.3 277
//